1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H19ClN2O3S — CID 106039910

IUPAC1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C14H19ClN2O3S/c1-2-14(12(18)19)6-8-17(9-14)13(20)16-7-5-10-3-4-11(15)21-10/h3-4H,2,5-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyJVLXGVDRAAORSH-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 106039910) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID106039910
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C14H19ClN2O3S/c1-2-14(12(18)19)6-8-17(9-14)13(20)16-7-5-10-3-4-11(15)21-10/h3-4H,2,5-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyJVLXGVDRAAORSH-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 106039910) is 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCCc2ccc(Cl)s2)C1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is JVLXGVDRAAORSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-2-14(12(18)19)6-8-17(9-14)13(20)16-7-5-10-3-4-11(15)21-10/h3-4H,2,5-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 330.84 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106039910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).